2-(1H-1,3-benzodiazol-1-ylmethyl)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 502002
• 分子式: C20H16N6O2S
• 平均质量: 404.44504
• 单一同位素质量: 404.10554478
• SMILES: c1(nc(oc1)Cn1cnc2c1cccc2)C(=O)N(Cc1cc2c(nsn2)cc1)C
• Canonical SMILES: CN(C(=O)c1coc(n1)Cn1cnc2c1cccc2)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C20H16N6O2S/c1-25(9-13-6-7-14-16(8-13)24-29-23-14)20(27)17-11-28-19(22-17)10-26-12-21-15-4-2-3-5-18(15)26/h2-8,11-12H,9-10H2,1H3
• InChIKey: JTBQXZSRYMZDKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,3-benzodiazol-1-ylmethyl)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(1,3-benzodiazol-1-ylmethyl)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-1,3-oxazole-4-carboxamide
• 别名: 2-(1H-benzimidazol-1-ylmethyl)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4970381
• LogD (pH = 7.4): 2.7691758
• Log P: 2.7746558
• 摩尔折射率: 108.109 cm^3
• 极化性: 42.55846 Å^3
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.36
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 5